3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione

C7H8BrN3O4 — CID 63801324

IUPAC3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(CCBr)c1=O
InChIInChI=1S/C7H8BrN3O4/c1-9-4-5(11(14)15)6(12)10(3-2-8)7(9)13/h4H,2-3H2,1H3
InChIKeyOBBHZBPRWMUWDZ-UHFFFAOYSA-N
MW278.06 g/mol
LogP-0.15
Rot. Bonds3

About 3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione

3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 63801324) has the molecular formula C7H8BrN3O4 and a molecular weight of 278.06 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione
PubChem CID63801324
Molecular FormulaC7H8BrN3O4
Molecular Weight278.06 g/mol
Exact Mass276.97
IUPAC Name3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(CCBr)c1=O
InChIInChI=1S/C7H8BrN3O4/c1-9-4-5(11(14)15)6(12)10(3-2-8)7(9)13/h4H,2-3H2,1H3
InChIKeyOBBHZBPRWMUWDZ-UHFFFAOYSA-N
XLogP-0.15
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.06
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione (CID 63801324) is 3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione is Cn1cc([N+](=O)[O-])c(=O)n(CCBr)c1=O.
What is the InChIKey of 3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is OBBHZBPRWMUWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O4/c1-9-4-5(11(14)15)6(12)10(3-2-8)7(9)13/h4H,2-3H2,1H3.
What are the key properties of 3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione?
3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 278.06 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63801324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).